FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-17
All entries: 77277
Number of unique PDB entries: 32023
FMODB ID: 2J2NR
Calculation Name: 2YX2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2YX2
Chain ID: A
UniProt ID: Q9A0M7
Base Structure: X-ray
Registration Date: 2023-06-21
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptHSide |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 332 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2800249.64133 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2675737.384669 |
| FMO2-HF: Total energy | -124512.256661 |
| FMO2-MP2: Total energy | -124877.782707 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)
Summations of interaction energy for
fragment #1(A:7:LEU)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -0.959 | 0.959 | 0.246 | -0.655 | -1.509 | 0.003 |
Interaction energy analysis for fragmet #1(A:7:LEU)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 9 | VAL | 0 | 0.022 | 0.005 | 2.881 | -0.615 | 1.235 | 0.247 | -0.647 | -1.451 | 0.003 |
| 4 | A | 10 | GLN | 0 | -0.015 | -0.002 | 4.785 | -0.034 | 0.034 | -0.001 | -0.008 | -0.058 | 0.000 |
| 5 | A | 11 | PHE | 0 | 0.055 | 0.027 | 8.413 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 12 | LYS | 1 | 0.891 | 0.932 | 11.014 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 13 | ARG | 1 | 0.902 | 0.935 | 12.537 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 14 | MET | 0 | -0.005 | 0.020 | 16.595 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 15 | LYS | 1 | 0.874 | 0.932 | 20.244 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 16 | ALA | 0 | 0.033 | 0.021 | 23.322 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 17 | ALA | 0 | -0.010 | -0.020 | 24.729 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 18 | GLU | -1 | -0.880 | -0.951 | 23.793 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 19 | TRP | 0 | 0.020 | -0.025 | 17.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 20 | ALA | 0 | -0.060 | -0.021 | 24.052 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 21 | ARG | 1 | 0.884 | 0.953 | 27.413 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 22 | SER | 0 | 0.007 | 0.012 | 23.407 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 23 | ASP | -1 | -0.947 | -0.984 | 25.376 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 24 | VAL | 0 | -0.009 | -0.015 | 19.001 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 25 | ILE | 0 | -0.035 | -0.005 | 21.396 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 26 | LEU | 0 | -0.077 | -0.020 | 15.780 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 27 | LEU | 0 | 0.022 | -0.007 | 13.803 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 28 | GLU | -1 | -0.906 | -0.954 | 16.972 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 29 | SER | 0 | -0.073 | -0.043 | 14.158 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 30 | GLU | -1 | -0.821 | -0.875 | 12.226 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 31 | ILE | 0 | -0.010 | -0.012 | 11.558 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 32 | GLY | 0 | 0.002 | 0.001 | 13.521 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 33 | PHE | 0 | -0.022 | -0.024 | 14.580 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 34 | GLU | -1 | -0.709 | -0.838 | 16.588 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 35 | THR | 0 | -0.029 | -0.029 | 17.704 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 36 | ASP | -1 | -0.788 | -0.871 | 19.829 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 37 | THR | 0 | -0.034 | -0.033 | 22.466 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 38 | GLY | 0 | -0.037 | -0.011 | 19.162 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 39 | PHE | 0 | -0.040 | -0.010 | 18.923 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 40 | ALA | 0 | -0.002 | -0.004 | 16.131 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 41 | ARG | 1 | 0.826 | 0.908 | 17.804 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 42 | ALA | 0 | 0.012 | 0.005 | 16.569 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 43 | GLY | 0 | 0.045 | 0.021 | 17.172 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 44 | ASP | -1 | -0.783 | -0.887 | 19.020 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 45 | GLY | 0 | -0.019 | -0.003 | 20.489 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 46 | HIS | 1 | 0.800 | 0.877 | 21.398 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 47 | ASN | 0 | -0.007 | 0.013 | 24.733 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 48 | ARG | 1 | 0.999 | 1.006 | 23.815 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 49 | PHE | 0 | 0.050 | 0.011 | 18.757 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 50 | SER | 0 | -0.044 | -0.032 | 23.508 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 51 | ASP | -1 | -0.922 | -0.961 | 26.434 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 52 | LEU | 0 | -0.060 | 0.007 | 20.512 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 53 | GLY | 0 | 0.034 | 0.012 | 24.025 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 54 | TYR | 0 | -0.052 | -0.041 | 22.019 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 55 | ILE | 0 | -0.035 | -0.008 | 16.306 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 56 | SER | 0 | 0.004 | 0.004 | 19.944 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 57 | PRO | 0 | -0.015 | -0.015 | 22.438 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 58 | LEU | 0 | -0.005 | 0.005 | 26.236 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 59 | ASP | -1 | -0.799 | -0.884 | 29.097 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 60 | TYR | 0 | 0.072 | 0.024 | 31.918 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 61 | ASN | 0 | -0.005 | -0.044 | 34.598 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 62 | LEU | 0 | -0.031 | -0.010 | 29.000 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 63 | LEU | 0 | -0.040 | 0.006 | 30.355 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 64 | THR | 0 | 0.030 | 0.013 | 30.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 65 | ASN | 0 | -0.041 | -0.030 | 32.946 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 66 | LYS | 1 | 0.819 | 0.937 | 34.796 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 67 | PRO | 0 | 0.025 | 0.014 | 37.632 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 68 | ASN | 0 | 0.015 | -0.007 | 40.973 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 69 | ILE | 0 | -0.013 | -0.017 | 42.065 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 70 | ASP | -1 | -0.860 | -0.925 | 44.908 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 71 | GLY | 0 | -0.074 | -0.027 | 47.435 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 72 | LEU | 0 | -0.076 | -0.027 | 45.885 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 73 | ALA | 0 | 0.029 | 0.023 | 50.080 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 74 | THR | 0 | 0.056 | 0.023 | 51.195 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 75 | LYS | 1 | 0.992 | 0.985 | 52.023 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 76 | VAL | 0 | 0.033 | 0.023 | 55.340 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 77 | GLU | -1 | -0.815 | -0.894 | 55.585 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 78 | THR | 0 | -0.014 | -0.026 | 56.533 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 79 | ALA | 0 | 0.018 | 0.008 | 59.175 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 80 | GLN | 0 | -0.012 | -0.009 | 60.020 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 81 | LYS | 1 | 0.858 | 0.916 | 58.234 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 82 | LEU | 0 | -0.040 | -0.037 | 61.677 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 83 | GLN | 0 | 0.011 | 0.025 | 65.076 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 84 | GLN | 0 | -0.051 | -0.024 | 66.470 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 85 | LYS | 1 | 0.851 | 0.931 | 66.815 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 86 | ALA | 0 | 0.035 | 0.021 | 70.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 87 | ASP | -1 | -0.873 | -0.924 | 70.413 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 88 | LYS | 1 | 0.897 | 0.916 | 70.093 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 89 | GLU | -1 | -0.908 | -0.947 | 74.363 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 90 | THR | 0 | -0.055 | -0.014 | 75.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 91 | VAL | 0 | -0.013 | -0.010 | 77.039 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 92 | TYR | 0 | -0.005 | 0.024 | 79.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 93 | THR | 0 | -0.012 | -0.044 | 78.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 94 | LYS | 1 | 0.985 | 0.970 | 79.475 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 95 | ALA | 0 | -0.010 | 0.007 | 82.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 96 | GLU | -1 | -0.759 | -0.858 | 81.627 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 97 | SER | 0 | -0.020 | -0.017 | 83.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 98 | LYS | 1 | 0.827 | 0.905 | 86.505 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 99 | GLN | 0 | 0.046 | 0.025 | 87.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 100 | GLU | -1 | -0.786 | -0.873 | 89.449 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 101 | LEU | 0 | -0.024 | -0.029 | 89.237 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 102 | ASP | -1 | -0.859 | -0.925 | 92.255 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 103 | LYS | 1 | 0.779 | 0.893 | 91.741 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 104 | LYS | 1 | 0.821 | 0.917 | 93.729 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 105 | LEU | 0 | -0.006 | 0.012 | 97.779 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 106 | ASN | 0 | -0.001 | -0.001 | 97.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 107 | LEU | 0 | 0.058 | 0.014 | 100.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 108 | LYS | 1 | 0.914 | 0.949 | 98.286 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 109 | GLY | 0 | 0.034 | 0.033 | 102.793 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 110 | GLY | 0 | -0.017 | -0.025 | 102.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 111 | VAL | 0 | 0.006 | 0.009 | 103.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 112 | MET | 0 | -0.014 | 0.007 | 104.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 113 | THR | 0 | 0.037 | 0.011 | 103.690 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 114 | GLY | 0 | 0.034 | 0.018 | 106.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 115 | GLN | 0 | 0.001 | -0.002 | 107.511 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 116 | LEU | 0 | 0.055 | 0.038 | 106.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 117 | LYS | 1 | 0.878 | 0.938 | 108.921 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 118 | PHE | 0 | 0.059 | 0.020 | 109.533 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 119 | LYS | 1 | 0.941 | 0.959 | 110.301 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 120 | PRO | 0 | 0.003 | -0.007 | 110.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 121 | ALA | 0 | 0.014 | 0.008 | 108.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 122 | ALA | 0 | -0.043 | -0.028 | 110.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 123 | THR | 0 | 0.049 | 0.038 | 109.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 124 | VAL | 0 | 0.048 | 0.008 | 111.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 125 | ALA | 0 | -0.066 | -0.036 | 114.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 126 | TYR | 0 | -0.015 | 0.002 | 115.142 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 127 | SER | 0 | 0.061 | 0.030 | 117.566 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 128 | SER | 0 | 0.001 | -0.004 | 120.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 129 | SER | 0 | 0.034 | 0.014 | 119.597 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 130 | THR | 0 | -0.009 | -0.005 | 114.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 131 | GLY | 0 | 0.021 | 0.036 | 115.375 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 132 | GLY | 0 | 0.006 | 0.009 | 116.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 133 | ALA | 0 | -0.053 | -0.030 | 113.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 134 | VAL | 0 | -0.003 | -0.001 | 112.288 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 135 | ASN | 0 | -0.075 | -0.033 | 113.319 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 136 | ILE | 0 | 0.008 | -0.009 | 113.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 137 | ASP | -1 | -0.804 | -0.866 | 114.894 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 138 | LEU | 0 | -0.051 | -0.039 | 115.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 139 | SER | 0 | -0.002 | -0.032 | 117.511 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 140 | SER | 0 | -0.063 | -0.023 | 114.319 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 141 | THR | 0 | -0.038 | -0.020 | 114.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 142 | ARG | 1 | 0.973 | 0.980 | 116.655 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 143 | GLY | 0 | -0.006 | 0.020 | 117.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 144 | ALA | 0 | 0.009 | 0.002 | 118.089 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 145 | GLY | 0 | 0.028 | 0.017 | 117.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 146 | VAL | 0 | -0.018 | -0.019 | 116.792 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 147 | VAL | 0 | -0.020 | -0.006 | 117.532 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 148 | VAL | 0 | -0.010 | -0.005 | 117.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 149 | TYR | 0 | -0.037 | -0.021 | 115.832 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 150 | SER | 0 | 0.011 | -0.022 | 119.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 151 | ASP | -1 | -0.926 | -0.950 | 120.519 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 152 | ASN | 0 | -0.037 | -0.004 | 120.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 153 | ASP | -1 | -0.891 | -0.940 | 121.846 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 154 | THR | 0 | -0.068 | -0.038 | 123.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 155 | SER | 0 | -0.041 | -0.028 | 122.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 156 | ASP | -1 | -0.867 | -0.927 | 121.456 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 157 | GLY | 0 | -0.069 | -0.031 | 122.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 158 | PRO | 0 | -0.049 | -0.018 | 123.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 159 | LEU | 0 | 0.046 | 0.020 | 122.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 160 | MET | 0 | -0.009 | -0.011 | 121.411 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 161 | SER | 0 | 0.006 | 0.002 | 122.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 162 | LEU | 0 | -0.033 | -0.007 | 123.063 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 163 | ARG | 1 | 0.974 | 0.985 | 121.941 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 164 | THR | 0 | 0.050 | 0.025 | 124.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 165 | GLY | 0 | -0.068 | -0.040 | 126.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 166 | LYS | 1 | 0.927 | 0.961 | 125.962 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 167 | GLU | -1 | -0.820 | -0.912 | 128.984 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 168 | THR | 0 | -0.028 | -0.006 | 129.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 169 | PHE | 0 | -0.083 | -0.048 | 124.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 170 | ASN | 0 | 0.035 | 0.016 | 128.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 171 | GLN | 0 | -0.009 | 0.008 | 126.107 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 172 | SER | 0 | 0.008 | 0.003 | 129.192 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 173 | ALA | 0 | -0.004 | 0.003 | 127.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 174 | LEU | 0 | 0.015 | -0.007 | 126.270 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 175 | PHE | 0 | -0.005 | -0.001 | 127.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 176 | VAL | 0 | -0.008 | -0.009 | 127.792 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 177 | ASP | -1 | -0.831 | -0.897 | 128.638 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 178 | TYR | 0 | -0.049 | -0.052 | 129.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 179 | LYS | 1 | 0.844 | 0.916 | 129.418 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 180 | GLY | 0 | 0.033 | 0.014 | 130.199 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 181 | THR | 0 | -0.014 | -0.011 | 131.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 182 | THR | 0 | 0.035 | 0.026 | 131.082 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 183 | ASN | 0 | -0.023 | -0.003 | 134.155 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 184 | ALA | 0 | -0.010 | 0.009 | 131.995 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 185 | VAL | 0 | 0.025 | 0.004 | 130.920 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 186 | ASN | 0 | -0.011 | -0.003 | 131.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 187 | ILE | 0 | 0.013 | 0.006 | 132.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 188 | ALA | 0 | -0.026 | -0.005 | 132.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 189 | MET | 0 | 0.009 | 0.012 | 133.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 190 | ARG | 1 | 0.954 | 0.961 | 130.331 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 191 | GLN | 0 | -0.007 | -0.007 | 135.958 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 192 | PRO | 0 | 0.027 | 0.026 | 136.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 193 | THR | 0 | 0.014 | 0.018 | 133.825 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 194 | THR | 0 | 0.029 | 0.005 | 134.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 195 | PRO | 0 | -0.033 | -0.001 | 136.461 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 196 | ASN | 0 | 0.048 | 0.011 | 136.366 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 197 | PHE | 0 | 0.006 | 0.001 | 138.366 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 198 | SER | 0 | -0.036 | -0.026 | 137.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 199 | SER | 0 | 0.009 | 0.005 | 138.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 200 | ALA | 0 | 0.022 | 0.014 | 136.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 201 | LEU | 0 | -0.006 | -0.010 | 135.310 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 202 | ASN | 0 | -0.045 | -0.021 | 136.722 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 203 | ILE | 0 | 0.037 | 0.016 | 137.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 204 | THR | 0 | 0.006 | 0.011 | 138.248 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 205 | SER | 0 | 0.007 | -0.006 | 138.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 206 | GLY | 0 | 0.011 | 0.006 | 140.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 207 | ASN | 0 | -0.017 | -0.010 | 140.263 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 208 | GLU | -1 | -0.931 | -0.966 | 142.243 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 209 | ASN | 0 | -0.028 | -0.017 | 143.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 210 | GLY | 0 | -0.009 | -0.003 | 143.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 211 | SER | 0 | -0.020 | -0.006 | 144.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 212 | ALA | 0 | -0.013 | 0.002 | 141.915 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 213 | MET | 0 | 0.015 | 0.006 | 140.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 214 | GLN | 0 | -0.026 | -0.014 | 141.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 215 | LEU | 0 | 0.001 | -0.001 | 141.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 216 | ARG | 1 | 0.952 | 0.975 | 142.991 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 217 | GLY | 0 | 0.028 | 0.015 | 143.142 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 218 | SER | 0 | -0.054 | -0.032 | 145.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 219 | GLU | -1 | -0.829 | -0.889 | 145.239 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 220 | LYS | 1 | 0.960 | 0.982 | 147.821 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 221 | ALA | 0 | -0.011 | -0.024 | 149.832 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 222 | LEU | 0 | -0.010 | 0.000 | 146.328 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 223 | GLY | 0 | 0.011 | 0.005 | 149.535 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 224 | THR | 0 | -0.007 | -0.012 | 145.831 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 225 | LEU | 0 | 0.012 | 0.012 | 144.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 226 | LYS | 1 | 0.873 | 0.945 | 146.010 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 227 | ILE | 0 | 0.028 | 0.008 | 146.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 228 | THR | 0 | -0.038 | -0.040 | 147.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 229 | HIS | 0 | -0.031 | -0.024 | 147.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 230 | GLU | -1 | -0.975 | -0.983 | 145.990 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 231 | ASN | 0 | 0.036 | 0.025 | 148.486 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 232 | PRO | 0 | -0.016 | 0.002 | 146.579 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 233 | SER | 0 | -0.020 | -0.010 | 147.199 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 234 | ILE | 0 | 0.018 | -0.001 | 149.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 235 | GLY | 0 | -0.014 | -0.007 | 152.037 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 236 | ALA | 0 | -0.009 | -0.014 | 154.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 237 | ASP | -1 | -0.806 | -0.885 | 157.390 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 238 | TYR | 0 | -0.009 | -0.001 | 149.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 239 | ASP | -1 | -0.836 | -0.912 | 152.142 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 240 | LYS | 1 | 0.831 | 0.904 | 153.784 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 241 | ASN | 0 | -0.034 | -0.014 | 154.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 242 | ALA | 0 | -0.030 | -0.002 | 151.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 243 | ALA | 0 | 0.021 | -0.007 | 152.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 244 | ALA | 0 | -0.042 | -0.012 | 150.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 245 | LEU | 0 | -0.013 | -0.014 | 149.905 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 246 | SER | 0 | 0.005 | 0.006 | 150.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 247 | ILE | 0 | -0.035 | -0.028 | 151.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 248 | ASP | -1 | -0.863 | -0.925 | 151.656 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 249 | ILE | 0 | -0.070 | -0.028 | 152.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 250 | VAL | 0 | 0.039 | 0.030 | 150.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 251 | LYS | 1 | 0.831 | 0.930 | 152.694 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 252 | LYS | 1 | 1.019 | 1.013 | 145.836 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 253 | THR | 0 | 0.065 | 0.008 | 147.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 254 | ASN | 0 | -0.047 | -0.024 | 149.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 255 | GLY | 0 | 0.035 | 0.037 | 152.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 256 | ALA | 0 | 0.013 | -0.009 | 154.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 257 | GLY | 0 | -0.011 | -0.014 | 156.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 258 | THR | 0 | -0.006 | -0.022 | 154.997 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 259 | ALA | 0 | 0.034 | 0.017 | 157.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 260 | ALA | 0 | -0.017 | 0.017 | 154.654 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 261 | GLN | 0 | 0.033 | 0.007 | 156.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 262 | GLY | 0 | 0.047 | 0.023 | 156.045 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 263 | ILE | 0 | -0.025 | -0.019 | 155.341 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 264 | TYR | 0 | 0.001 | 0.010 | 155.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 265 | ILE | 0 | -0.003 | -0.004 | 155.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 266 | ASN | 0 | 0.009 | -0.001 | 156.706 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 267 | SER | 0 | -0.009 | -0.008 | 156.722 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 268 | THR | 0 | 0.007 | -0.001 | 154.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 269 | SER | 0 | -0.001 | -0.002 | 155.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 270 | GLY | 0 | 0.011 | 0.031 | 157.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 271 | THR | 0 | -0.023 | -0.016 | 158.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 272 | THR | 0 | 0.046 | 0.013 | 160.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 273 | GLY | 0 | -0.005 | 0.005 | 160.445 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 274 | LYS | 1 | 0.802 | 0.898 | 161.516 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 275 | LEU | 0 | 0.023 | 0.028 | 160.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 276 | LEU | 0 | 0.027 | 0.023 | 159.811 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 277 | ARG | 1 | 0.837 | 0.886 | 160.336 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 278 | ILE | 0 | 0.037 | 0.028 | 160.131 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 279 | ARG | 1 | 0.845 | 0.899 | 159.757 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 280 | ASN | 0 | 0.048 | 0.024 | 160.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 281 | LEU | 0 | 0.055 | 0.028 | 159.608 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 282 | SER | 0 | -0.029 | -0.018 | 158.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 283 | ASP | -1 | -0.749 | -0.833 | 160.926 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 284 | ASP | -1 | -0.807 | -0.886 | 164.226 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 285 | LYS | 1 | 0.892 | 0.940 | 165.007 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 286 | PHE | 0 | 0.065 | 0.020 | 165.251 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 287 | TYR | 0 | -0.011 | -0.022 | 164.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 288 | VAL | 0 | 0.005 | 0.027 | 164.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 289 | LYS | 1 | 0.863 | 0.887 | 164.897 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 290 | SER | 0 | -0.001 | 0.003 | 163.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 291 | ASP | -1 | -0.796 | -0.876 | 165.367 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 292 | GLY | 0 | -0.006 | 0.016 | 167.618 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 293 | GLY | 0 | -0.017 | -0.017 | 168.532 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 294 | PHE | 0 | -0.036 | -0.040 | 169.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 295 | TYR | 0 | 0.012 | 0.017 | 169.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 296 | ALA | 0 | -0.022 | -0.032 | 169.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 297 | LYS | 1 | 0.837 | 0.909 | 169.233 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 298 | GLU | -1 | -0.906 | -0.929 | 171.622 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 299 | THR | 0 | 0.003 | -0.005 | 173.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 300 | SER | 0 | -0.039 | -0.015 | 173.607 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 301 | GLN | 0 | -0.042 | -0.037 | 174.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 302 | ILE | 0 | -0.037 | -0.023 | 174.394 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 303 | ASP | -1 | -0.843 | -0.879 | 174.638 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 304 | GLY | 0 | -0.010 | -0.030 | 177.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 305 | ASN | 0 | -0.057 | -0.021 | 178.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 306 | LEU | 0 | 0.055 | 0.024 | 177.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 307 | LYS | 1 | 0.916 | 0.961 | 179.108 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 308 | LEU | 0 | 0.015 | 0.003 | 179.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 309 | LYS | 1 | 0.953 | 0.968 | 180.213 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 310 | ASP | -1 | -0.811 | -0.896 | 183.593 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 311 | PRO | 0 | -0.038 | 0.012 | 186.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 312 | THR | 0 | -0.067 | -0.050 | 185.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 313 | ALA | 0 | -0.004 | 0.005 | 185.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 314 | ASN | 0 | 0.007 | -0.021 | 187.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 315 | ASP | -1 | -0.928 | -0.951 | 182.445 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 316 | HIS | 0 | 0.012 | 0.021 | 182.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 317 | ALA | 0 | 0.007 | 0.009 | 183.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 318 | ALA | 0 | 0.042 | 0.016 | 184.959 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 319 | THR | 0 | -0.018 | -0.030 | 185.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 320 | LYS | 1 | 0.855 | 0.897 | 188.029 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 321 | ALA | 0 | 0.034 | 0.016 | 190.028 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 322 | TYR | 0 | -0.002 | 0.005 | 190.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 323 | VAL | 0 | 0.058 | 0.023 | 191.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 324 | ASP | -1 | -0.810 | -0.890 | 194.138 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 325 | LYS | 1 | 0.923 | 0.957 | 193.343 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 326 | ALA | 0 | 0.085 | 0.052 | 196.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 327 | ILE | 0 | 0.004 | 0.004 | 198.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 328 | SER | 0 | -0.052 | -0.032 | 200.094 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 329 | GLU | -1 | -0.941 | -0.979 | 199.853 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 330 | LEU | 0 | 0.017 | 0.014 | 202.741 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 331 | LYS | 1 | 0.957 | 0.980 | 204.478 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 332 | LYS | 1 | 0.881 | 0.929 | 202.699 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 333 | LEU | 0 | 0.021 | 0.035 | 206.551 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 334 | ILE | 0 | 0.012 | -0.013 | 207.684 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 335 | LEU | 0 | -0.087 | -0.022 | 210.437 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 336 | LYS | 1 | 0.941 | 0.971 | 212.575 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 337 | LYS | 1 | 0.888 | 0.949 | 214.297 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 338 | HIS | 0 | 0.073 | 0.036 | 216.107 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |